Abstract
The hybrid density functional MPW1PW91 theory was applied in the ground state (S0) and first excited singlet (S1) state to highlight the structure, electronic properties, and aromaticity of an osmabenzyne complex. The first singlet excited state was determined by time-dependent DFT (TD-DFT) method. It was tried to explore the geometry, frontier orbital energies, reactivity indices, and aromaticity in the first singlet excited state of osmabenzyne complex and compare to ground state. Moreover, this study determined the involvement of the fragments of the studied complexes in the frontier orbitals regarding the ground state and first singlet excited state. Energy decomposition analysis (EDA) for S0 and S1 states was applied to study the nature of the chemical bond between the [Os (PH3)2Cl2]2+ and [C5H4]2– fragment. In addition, the Os–C, Os–Cl, and Os–P bonds in the studied osmabenzyne were clarified using quantum theory of atoms in molecules analysis (QTAIM) calculations.
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